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1,4-Benzodiazepine-2,5-dione scaffold, 30

E3L001434
Internal ID: BDB001434
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001434/BDB001434.sdf
Basic Properties
Compound ID
E3L001434
Internal ID
BDB001434
Molecular formula
C30H32Cl2IN5O2
Molecular weight
692.429000
Exact mass
691.097779
XLogP
5.5480
TPSA
73.1200
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 5410.00000000 nM
1 activity record(s) imported
InChIKey
SZOYOLFYNBXVHW-NDEPHWFRSA-N
SMILES
CN1CCN(CCCN2C(=O)[C@H](c3ccc(Cl)cc3)N(Cc3ccc(Cl)cc3N)C(=O)c3cc(I)ccc32)CC1
Aliases
BDBM31302 (preferred) 1,4-Benzodiazepine-2,5-dione scaffold, 30 (source_name) BDBM31302 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM31302 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31302 Open - 10.1016/j.bmcl.2006.04.009 PMID: 16647257
PubChem CID44176182 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(CCCN2C(=O)[C@H](c3ccc(Cl)cc3)N(Cc3ccc(Cl)cc3N)C(=O)c3cc(I)ccc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001434/BDB001434.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001434/BDB001434.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001434/BDB001434.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001434/BDB001434.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001434/BDB001434.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31302 IC50 5410 nM Low DOI: 10.1016/j.bmcl.2006.04.009
PMID: 16647257 		1